Crystallography Open Database

Information card for entry 4330300

Preview

Coordinates	4330300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H50 Cl8 N10 O8 Zn2
Calculated formula	C50 H46 Cl8 N10 O8 Zn2
SMILES	[Zn]1(Cl)(Cl)[n]2c(c3c(nc4c(cc5OCCOCCOc6cc7nc8c(nc7cc6OCCOCCOc5c4)c4[n]([Zn](Cl)(Cl)[n]5ccccc85)cccc4)n3)c3[n]1cccc3)cccc2.ClCCl.ClCCl.N#CC.CC#N.O.O
Title of publication	Ratiometric and Selective Fluorescent Sensor for Zn2+ as an "Off-On-Off" Switch and Logic Gate
Authors of publication	Ya-Ping Li; Hua-Rong Yang; Qiang Zhao; Wei-Chao Song; Jie Han; Xian-He Bu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9642 - 9648
a	11.916 ± 0.006 Å
b	12.247 ± 0.007 Å
c	22.673 ± 0.011 Å
α	97.909 ± 0.004°
β	91.418 ± 0.008°
γ	112.819 ± 0.009°
Cell volume	3010 ± 3 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179406 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/03.	4330300.cif
79554	2013-04-05	cif/ Adding structures of 4330300 via cif-deposit CGI script.	4330300.cif